2,6-dichloro-N'-[(2,6-dichlorophenyl)methylidene]pyridine-4-carbohydrazide

• ChemBase ID: 80845
• Molecular Formular: C13H7Cl4N3O
• Molecular Mass: 363.02618
• Monoisotopic Mass: 360.93432258
• SMILES: n1c(cc(cc1Cl)C(=O)N/N=C/c1c(cccc1Cl)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)N/N=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H7Cl4N3O/c14-9-2-1-3-10(15)8(9)6-18-20-13(21)7-4-11(16)19-12(17)5-7/h1-6H,(H,20,21)
• InChIKey: HLEQQHDGZQCYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N'-[(2,6-dichlorophenyl)methylidene]pyridine-4-carbohydrazide
• IUPAC Traditional name: 2,6-dichloro-N'-[(2,6-dichlorophenyl)methylidene]pyridine-4-carbohydrazide
• Synonyms: N'4-(2,6-dichlorobenzylidene)-2,6-dichloropyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00096952
• PubChem SID: 162067964
• PubChem CID: 9582129

CALCULATED PROPERTIES

• Acid pKa: 9.280165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6019316
• LogD (pH = 7.4): 4.596962
• Log P: 4.6019955
• Molar Refractivity: 87.4204 cm^3
• Polarizability: 32.23295 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true